March 2019 Archives by thread

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Starting: Fri Mar 1 07:21:56 CET 2019
Ending: Sun Mar 31 23:17:43 CEST 2019
Messages: 245

• [QE-users] 答复: 答复: Question on CPMD   LEUNG Clarence
• [QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark   Christoph Wolf
  • [QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark   Pietro Davide Delugas
  • [QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark   Paolo Giannozzi
  • [QE-users] QE 6.4 - slower with intel fftw? how to properly benchmark   Ye Luo
• [QE-users] non-convergent scf calculation on organometal perovskite structure   Pietro Davide Delugas
  • [QE-users] non-convergent scf calculation on organometal perovskite structure   Julien Barbaud
    • [QE-users] non-convergent scf calculation on organometal perovskite structure   Pietro Davide Delugas
• [QE-users] vc-relax not converge and the energy cycles   sha.liu
  • [QE-users] vc-relax not converge and the energy cycles   Lorenzo Paulatto
• [QE-users] Error - Projwfc   Paolo Giannozzi
  • [QE-users] Error - Projwfc   Paolo Costa
• [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   IORI, Federico
  • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   Ye Luo
    • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   IORI, Federico
  • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   Pietro Davide Delugas
    • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   IORI, Federico
      • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   Pietro Delugas
      • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   IORI, Federico
      • [QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4   IORI, Federico
• [QE-users] weird errors when linking with libxc   Michal Krompiec
  • [QE-users] weird errors when linking with libxc   Paolo Giannozzi
• [QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?   Giuseppe Mattioli
  • [QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?   Prasenjit Ghosh
    • [QE-users] [SUSPICIOUS MESSAGE] neb convergence failure?   Giuseppe Mattioli
• [QE-users] L-ACE   Michal Krompiec
  • [QE-users] L-ACE   Paolo Giannozzi
    • [QE-users] L-ACE   Michal Krompiec
  • [QE-users] L-ACE   Pietro Delugas
• [QE-users] New Release qe-6.4 available   Pietro Delugas
• [QE-users] Lodwin Charges - analysis concern   Paolo Costa
  • [QE-users] Lodwin Charges - analysis concern   Giuseppe Mattioli
    • [QE-users] Lodwin Charges - analysis concern   Paolo Costa
      • [QE-users] Lodwin Charges - analysis concern   Giuseppe Mattioli
      • [QE-users] Lodwin Charges - analysis concern   Paolo Costa
• [QE-users] DOS and PDOS not same   Shishir Timilsena
  • [QE-users] DOS and PDOS not same   dv009200 at fh-muenster.de
  • [QE-users] DOS and PDOS not same   Lorenzo Paulatto
    • [QE-users] DOS and PDOS not same   Shishir Timilsena
      • [QE-users] DOS and PDOS not same   Lorenzo Paulatto
      • [QE-users] DOS and PDOS not same   Shishir Timilsena
      • [QE-users] DOS and PDOS not same   Lorenzo Paulatto
• [QE-users] Davcio error - tried everything   Vishnu Chaudhari
  • [QE-users] Davcio error - tried everything   Paolo Giannozzi
• [QE-users] Help with Environ   Sankha Mukherjee
  • [QE-users] [EXT] Help with Environ   Andreussi, Oliviero
    • [QE-users] [EXT] Help with Environ   Sankha Mukherjee
      • [QE-users] [EXT] Help with Environ   Andreussi, Oliviero
      • [QE-users] [EXT] Help with Environ   Sankha Mukherjee
      • [QE-users] [EXT] Help with Environ   Andreussi, Oliviero
• [QE-users] apply constant velocity on the atoms   Lu Hailin
• [QE-users] Running error of QE 6.4   王舒东
  • [QE-users] Running error of QE 6.4   Paolo Giannozzi
    • [QE-users] Running error of QE 6.4   王舒东
      • [QE-users] Running error of QE 6.4   Paolo Giannozzi
• [QE-users] Total force does not coverge   Gui Wei
  • [QE-users] Total force does not coverge   Lorenzo Paulatto
  • [QE-users] Total force does not coverge   IORI, Federico
    • [QE-users] Total force does not coverge   Lorenzo Paulatto
  • [QE-users] Total force does not coverge   Thomas Brumme
• [QE-users] Magnetic properties   Sudha Priyanka
  • [QE-users] Magnetic properties   Lorenzo Paulatto
• [QE-users] HSE06 restart   Aleksandra Oranskaia
  • [QE-users] HSE06 restart   Giuseppe Mattioli
• [QE-users] PW.X error HDF5?   Michalchuk, Adam
  • [QE-users] PW.X error HDF5?   Pietro Davide Delugas
• [QE-users] General questions on pw.x's SCF output using pw2casino flag   Wai-Ga Ho
  • [QE-users] General questions on pw.x's SCF output using pw2casino flag   Paolo Giannozzi
  • [QE-users] General questions on pw.x's SCF output using pw2casino flag   Wai-Ga Ho
• [QE-users] turbo_lanczos error   Michal Krompiec
  • [QE-users] turbo_lanczos error   Pietro Davide Delugas
    • [QE-users] turbo_lanczos error   Michal Krompiec
      • [QE-users] turbo_lanczos error   Paolo Giannozzi
• [QE-users] users Digest, Vol 140, Issue 8   Mw. Dr. K. Doblhoff-Dier (k.doblhoff-dier)
• [QE-users] Input for ferrimagnetic materials   Sudha Priyanka
  • [QE-users] Input for ferrimagnetic materials   Pietro Davide Delugas
• [QE-users] extracting wavefunctions   Wenfei Li
  • [QE-users] extracting wavefunctions   dv009200 at fh-muenster.de
    • [QE-users] extracting wavefunctions   Wenfei Li
• [QE-users] Eigenvalues, strain study. The V(G=0) reference.   Lucas Nicolás Lodeiro Moraga
• [QE-users] BoltzTraP imbedded in quantum espresso   TIMOTHY UTO
  • [QE-users] BoltzTraP imbedded in quantum espresso   TIMOTHY UTO
    • [QE-users] BoltzTraP imbedded in quantum espresso   Thomas Brumme
  • [QE-users] BoltzTraP imbedded in quantum espresso   Gboyega Augustine Adebayo
• [QE-users] QE GPU v6.4a1   Pietro Bonfa'
• [QE-users] NEB error: End of file   Michal Krompiec
  • [QE-users] NEB error: End of file   Michal Krompiec
• [QE-users] Error while bands calculation using ibrav=0   Chandraprakash Samariya
  • [QE-users] Error while bands calculation using ibrav=0   Paolo Giannozzi
    • [QE-users] Error while bands calculation using ibrav=0   Paolo Giannozzi
      • [QE-users] Error while bands calculation using ibrav=0   Chandraprakash Samariya
• [QE-users] Apply constant velocity using cp.x   Lu Hailin
• [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Raphael Longuinhos Monteiro Lobato
  • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Pietro Davide Delugas
  • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   RAPHAEL LONGUINHOS MONTEIRO LOBATO
  • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Raphael Longuinhos Monteiro Lobato
    • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Pietro Davide Delugas
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Raphael Longuinhos Monteiro Lobato
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Pietro Davide Delugas
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Raphael Longuinhos Monteiro Lobato
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Pietro Davide Delugas
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Raphael Longuinhos Monteiro Lobato
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Pietro Davide Delugas
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Raphael Longuinhos Monteiro Lobato
      • [QE-users] pw_readschema_file failed retrieving input info from xml file ph.x using grid in qe-6.3-bkp and 2D cutoff   Pietro Davide Delugas
• [QE-users] default nbnd   Aleksandra Oranskaia
  • [QE-users] default nbnd   Pietro Davide Delugas
• [QE-users] Error in average.x   Ubaid Mohd
  • [QE-users] Error in average.x   Giovanni Cantele
    • [QE-users] Error in average.x   Ubaid Mohd
      • [QE-users] Error in average.x   Paolo Giannozzi
      • [QE-users] Error in average.x   Ubaid Mohd
• [QE-users] ​Re: pw_readschema_file failed retrieving input info from xml ​file ph.x using grid in qe-6.3-bkp and 2D cutoff   RAPHAEL LONGUINHOS MONTEIRO LOBATO
  • [QE-users] ​Re: pw_readschema_file failed retrieving input info from xml ​file ph.x using grid in qe-6.3-bkp and 2D cutoff   Paolo Giannozzi
    • [QE-users] [SUSPECT ATTACHMENT REMOVED] Re: Re: ​Re: pw_readschema_file failed retrieving input info from xml ​file ph.x using grid in qe-6.3-bkp and 2D cutoff   RAPHAEL LONGUINHOS MONTEIRO LOBATO
  • [QE-users] ​Re: pw_readschema_file failed retrieving input info from xml ​file ph.x using grid in qe-6.3-bkp and 2D cutoff   Paolo Giannozzi
• [QE-users] error in recover in ph.x   LEUNG Clarence
• [QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)   Christoph Wolf
  • [QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)   Christoph Wolf
  • [QE-users] build QE-GPU fails with PGI 18/Cuda9.2 (unrecognized command line option)   Christoph Wolf
• [QE-users] i have doubt   yasmin kani
  • [QE-users] i have doubt   Pietro Delugas
  • [QE-users] i have doubt   Lorenzo Paulatto
  • [QE-users] i have doubt   yasmin kani
    • [QE-users] i have doubt   Shubham Tyagi
    • [QE-users] i have doubt   Giovanni Cantele
• [QE-users] define C6 parameter at QE 6.1london_c6(i), i=1,ntyp   Hakkim Vovusha
  • [QE-users] define C6 parameter at QE 6.1london_c6(i), i=1,ntyp   Tone Kokalj
• [QE-users] Error receiving during installation of qe_ver_6.4   mohaddeseh abbasnejad
  • [QE-users] Error receiving during installation of qe_ver_6.4   Lorenzo Paulatto
• [QE-users] ph.x from v6.3 reads wrong celldm   Prof. Raphael Longuinhos Monteiro Lobato
  • [QE-users] ph.x from v6.3 reads wrong celldm   RAPHAEL LONGUINHOS MONTEIRO LOBATO
• [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)   Haider Abbas
  • [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)   Stefano Baroni
    • [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)   Paolo Giannozzi
  • [QE-users] running error (cannot read atomic specie from: ATOMIC_POSITIONS angstrom)   Paolo Giannozzi
• [QE-users] SCF job Crashed   Ubaid Mohd
  • [QE-users] SCF job Crashed   Paolo Giannozzi
    • [QE-users] SCF job Crashed   Ubaid Mohd
      • [QE-users] SCF job Crashed   Paolo Giannozzi
• [QE-users] Problem with generating q-points for lambda   Arena Konta
  • [QE-users] Problem with generating q-points for lambda   Hari Paudyal
  • [QE-users] Problem with generating q-points for lambda   Paolo Giannozzi
• [QE-users] hai,   yasmin kani
  • [QE-users] hai,   Paolo Giannozzi
    • [QE-users] hai,   yasmin kani
• [QE-users] How to calculate water molecule energy at large cell size?   ? ??
  • [QE-users] How to calculate water molecule energy at large cell size?   Giuseppe Mattioli
  • [QE-users] How to calculate water molecule energy at large cell size?   Paolo Giannozzi
• [QE-users] Negatively charged isolated molecule   Ernane de Freitas Martins
  • [QE-users] Negatively charged isolated molecule   Giuseppe Mattioli
    • [QE-users] Negatively charged isolated molecule   Ernane de Freitas Martins
      • [QE-users] Negatively charged isolated molecule   Michal Krompiec
      • [QE-users] Negatively charged isolated molecule   Nattino Francesco
      • [QE-users] Negatively charged isolated molecule   Laurens Siemons
      • [QE-users] Negatively charged isolated molecule   Ernane de Freitas Martins
      • [QE-users] Negatively charged isolated molecule   Giuseppe Mattioli
• [QE-users] qe-6.4: problem with fs.x   Sylwia Golab
  • [QE-users] qe-6.4: problem with fs.x   Paolo Giannozzi
  • [QE-users] qe-6.4: problem with fs.x   Sylwia Golab
    • [QE-users] qe-6.4: problem with fs.x   Paolo Giannozzi
      • [QE-users] QE-6.1: problem with fs.x - from fill_fs_grid : error, cannot locate k point   Pacome NGUIMEYA
• [QE-users] How can read constant velocity from input file when restart_mode= 'restart'   Lu Hailin
• [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list   Pacome NGUIMEYA
  • [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list   Pietro Davide Delugas
  • [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list   Pacome NGUIMEYA
    • [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list   Paolo Giannozzi
      • [QE-users] Problem with tetrahedra method: from tetra_init : error # 26, cannot remap grid on k-point list   Pacome NGUIMEYA
• [QE-users] Specific energy of the system increases with increase of supercell. Why?   Evgeny Permyakov
• [QE-users] Too many r-vectors error while running cp.x   (대학원생) 한대호 (화학과)
  • [QE-users] Too many r-vectors error while running cp.x   Paolo Giannozzi
    • [QE-users] Too many r-vectors error while running cp.x   (대학원생) 한대호 (화학과)
• [QE-users] convergence problem in BCN nanotube doped with CoWC cluster   Sohail Ahmad
• [QE-users] cppp.x error   Muhydeen Olakunle Adelani
  • [QE-users] cppp.x error   Paolo Giannozzi
    • [QE-users] cppp.x error   Muhydeen Olakunle Adelani
• [QE-users] (no subject)   yasmin kani
  • [QE-users] (no subject)   Pietro Davide Delugas
  • [QE-users] (no subject)   Suman sarkar
• [QE-users] generate starting wave function at each md step pw.x   Nebgen, Benjamin Tyler
• [QE-users] chi and beta functions for pp generation   Malte Sachs
• [QE-users] PBE + rVV10?   Michal Krompiec
  • [QE-users] PBE + rVV10?   Giuseppe Mattioli
• [QE-users] using hybrid functional with vcut   José Carlos Conesa
• [QE-users] Symmetry Operations in Reciprocal Space   Ankit Sharma
  • [QE-users] Symmetry Operations in Reciprocal Space   Ankit Sharma
    • [QE-users] Symmetry Operations in Reciprocal Space   Lorenzo Paulatto
    • [QE-users] Symmetry Operations in Reciprocal Space   Ankit Sharma
      • [QE-users] Symmetry Operations in Reciprocal Space   Ankit Sharma
• [QE-users] scf not converge in neb.x caluculation   LEUNG Clarence
  • [QE-users] scf not converge in neb.x caluculation   Giuseppe Mattioli
    • [QE-users] 回复: scf not converge in neb.x caluculation   LEUNG Clarence
• [QE-users] Mulliken charges and NBO charge   PARISA ALAMDARI
• [QE-users] I need a suggestion   yasmin kani
  • [QE-users] I need a suggestion   Stefano Baroni
    • [QE-users] I need a suggestion   BARRETEAU Cyrille
  • [QE-users] I need a suggestion   Stefano de Gironcoli
• [QE-users] pw.x prints the first few lines and segmentation fault   Hari Paudyal
  • [QE-users] pw.x prints the first few lines and segmentation fault   Paolo Giannozzi
    • [QE-users] pw.x prints the first few lines and segmentation fault   Pietro Davide Delugas
      • [QE-users] pw.x prints the first few lines and segmentation fault   Hari Paudyal
      • [QE-users] pw.x prints the first few lines and segmentation fault   Lorenzo Paulatto
      • [QE-users] pw.x prints the first few lines and segmentation fault   Paolo Giannozzi
• [QE-users] SIMPLE code for defects   Eric Glen Suter
• [QE-users] install problem with apt-get on Ubuntu 18.04.2   bkp
• [QE-users] Error in routine average (1): nfile is wrong   Kaňka Jiří
  • [QE-users] Error in routine average (1): nfile is wrong   Paolo Giannozzi
    • [QE-users] Error in routine average (1): nfile is wrong   Kaňka Jiří
      • [QE-users] Error in routine average (1): nfile is wrong   Kaňka Jiří
      • [QE-users] Error in routine average (1): nfile is wrong   Kaňka Jiří
      • [QE-users] Error in routine average (1): nfile is wrong   Paolo Giannozzi
• [QE-users] Inconsistency of vc-relax output file   Bharat Thapa
  • [QE-users] Inconsistency of vc-relax output file   Paolo Giannozzi
• [QE-users] Projected band structure   Ubaid Mohd
• [QE-users] Question for produced number of k-points   Hüseyin Yasin Uzunok
  • [QE-users] Question for produced number of k-points   Paolo Giannozzi
• [QE-users] Regarding hp.x code   mohaddeseh abbasnejad
  • [QE-users] Regarding hp.x code   Timrov Iurii
    • [QE-users] Regarding hp.x code   mohaddeseh abbasnejad
• [QE-users] inaccurate LDA bandstructure compared to VASP in FeSe system   Tiangang Zhou
  • [QE-users] inaccurate LDA bandstructure compared to VASP in FeSe system   Ari P Seitsonen
    • [QE-users] inaccurate LDA bandstructure compared to VASP in FeSe system   Tiangang Zhou
• [QE-users] smearing vs. tetrahedron - weird behavior   Christoph Wolf
  • [QE-users] smearing vs. tetrahedron - weird behavior   Nicola Marzari
    • [QE-users] smearing vs. tetrahedron - weird behavior   Christoph Wolf
  • [QE-users] smearing vs. tetrahedron - weird behavior   Paolo Giannozzi
• [QE-users] qe-6-4: fs.x is not generating the file "prefix"_fs.bxsf   Pacome NGUIMEYA
  • [QE-users] qe-6-4: fs.x is not generating the file "prefix"_fs.bxsf   Paolo Giannozzi
• [QE-users] incorrect LO-TO splitting for CaO and MgO   Casey Brock
  • [QE-users] incorrect LO-TO splitting for CaO and MgO   Pietro Davide Delugas
    • [QE-users] incorrect LO-TO splitting for CaO and MgO   Casey Brock
      • [QE-users] incorrect LO-TO splitting for CaO and MgO   Casey Brock
• [QE-users] Compilation on a server ends with error 1   Fabio Costa
  • [QE-users] Compilation on a server ends with error 1   Pietro Davide Delugas
  • [QE-users] Compilation on a server ends with error 1   Paolo Giannozzi
• [QE-users] Hi   yasmin kani
  • [QE-users] Hi   Lorenzo Paulatto
• [QE-users] how to save time when running cp.x   Lu Hailin
  • [QE-users] how to save time when running cp.x   Giuseppe Mattioli
• [QE-users] Comparison of output from ev.x executable with pressure versus distance obtained from direct numerical derivation   Nicolas Leconte
  • [QE-users] Comparison of output from ev.x executable with pressure versus distance obtained from direct numerical derivation   Lorenzo Paulatto
    • [QE-users] Comparison of output from ev.x executable with pressure versus distance obtained from direct numerical derivation   Paolo Giannozzi
      • [QE-users] Comparison of output from ev.x executable with pressure versus distance obtained from direct numerical derivation   Nicolas Leconte
• [QE-users] Crystallographic group determination   Ankit Sharma
  • [QE-users] Crystallographic group determination   José C. Conesa

Last message date: Sun Mar 31 23:17:43 CEST 2019
Archived on: Sun Mar 31 23:16:45 CEST 2019

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